Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 Computed model cutoff of 2.799999996200229 Angstroms Computed isolated atomic energy of 0.0 eV for species Si ============================================================================== ============================================================================== Starting optimization to find optimum lattice constant 'a' with c/a fixed to sqrt(8/3) ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.61329125594348, total energy = -13.838619477983569 Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 38 Function evaluations: 78 Results for this minimization: a = 2.6132912526838474, total energy = -13.83861947798358 Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 39 Function evaluations: 81 Results for this minimization: a = 2.6132912498433143, total energy = -13.838619477983574 Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.6132912499830168, total energy = -13.838619477983578 Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.61329125016928, total energy = -13.838619477983567 Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 37 Function evaluations: 77 Results for this minimization: a = 2.613291252171623, total energy = -13.838619477983576 Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 38 Function evaluations: 80 Results for this minimization: a = 2.6132912544999267, total energy = -13.838619477983576 Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.6132912513567135, total energy = -13.838619477983576 Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 36 Function evaluations: 75 Results for this minimization: a = 2.613291255384685, total energy = -13.838619477983574 Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 34 Function evaluations: 71 Results for this minimization: a = 2.6132912521599807, total energy = -13.838619477983574 Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 35 Function evaluations: 73 Results for this minimization: a = 2.613291253993521, total energy = -13.838619477983574 Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 34 Function evaluations: 73 Results for this minimization: a = 2.613291250518523, total energy = -13.83861947798358 Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 32 Function evaluations: 67 Results for this minimization: a = 2.6132912508328445, total energy = -13.838619477983569 Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 33 Function evaluations: 70 Results for this minimization: a = 2.6132912524219134, total energy = -13.838619477983574 Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 33 Function evaluations: 68 Results for this minimization: a = 2.613291251967893, total energy = -13.838619477983578 Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: -13.838619 Iterations: 34 Function evaluations: 72 Results for this minimization: a = 2.613291255757211, total energy = -13.838619477983565 Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.0, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.125, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.25, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.375, total energy = 0.0 Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3)) Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Results for this minimization: a = 3.5, total energy = 0.0 ============================================================================== ============================================================================== Starting optimization with both a and c/a relaxed ============================================================================== ============================================================================== Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 3.4139893964555132 = ([1.30639453] * a) Angstroms Optimization terminated successfully. Current function value: -17.182858 Iterations: 78 Function evaluations: 168 Results for this minimization: a = 3.5461109174380065, c = 2.8899933117054695, total energy = -17.182857630688716 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 3.627363733733983 = ([1.38804419] * a) Angstroms Optimization terminated successfully. Current function value: -17.182858 Iterations: 77 Function evaluations: 166 Results for this minimization: a = 3.5461108603452782, c = 2.88999341892373, total energy = -17.182857630688613 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 3.8407380710124523 = ([1.46969385] * a) Angstroms Optimization terminated successfully. Current function value: -17.182858 Iterations: 76 Function evaluations: 162 Results for this minimization: a = 3.5461110414601325, c = 2.8899931873190465, total energy = -17.182857630688563 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 4.054112408290922 = ([1.5513435] * a) Angstroms Optimization terminated successfully. Current function value: -13.838619 Iterations: 75 Function evaluations: 164 Results for this minimization: a = 2.6132721568923145, c = 4.267549095916375, total energy = -13.83861948611442 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 4.267486745569391 = ([1.63299316] * a) Angstroms Optimization terminated successfully. Current function value: -13.838619 Iterations: 68 Function evaluations: 149 Results for this minimization: a = 2.613272266108745, c = 4.2675487829608105, total energy = -13.838619486114307 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 4.480861082847861 = ([1.71464282] * a) Angstroms Optimization terminated successfully. Current function value: -13.838619 Iterations: 71 Function evaluations: 153 Results for this minimization: a = 2.613272187898589, c = 4.267549019120366, total energy = -13.8386194861145 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 4.694235420126331 = ([1.79629248] * a) Angstroms Optimization terminated successfully. Current function value: -13.838619 Iterations: 75 Function evaluations: 163 Results for this minimization: a = 2.6132722122903282, c = 4.267548929768241, total energy = -13.838619486114446 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 4.9076097574048 = ([1.87794214] * a) Angstroms Optimization terminated successfully. Current function value: -13.838619 Iterations: 100 Function evaluations: 206 Results for this minimization: a = 2.6132721378278396, c = 4.267549159350312, total energy = -13.838619486114387 Attempting to perform relaxation using initial lattice constant guess of a = [2.61329125] Angstroms and c = 5.120984094683269 = ([1.95959179] * a) Angstroms Optimization terminated successfully. Current function value: -13.118934 Iterations: 99 Function evaluations: 232 Results for this minimization: a = 2.530691505276879, c = 6.000068691632816, total energy = -13.118934211784875